GENERAL INFO

Title: 000119317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1479.06560920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2016 -9.9350 6.8188 12.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8941 -229.6075 -176.3594 23.1032 -24.4442 32.7229

JOB |

Energies

Energy Value Units
SCF Done: -1479.06562776 Eh
Zero-point correction 0.418281 Eh
Thermal correction to Energy 0.446374 Eh
Thermal correction to Enthalpy 0.447318 Eh
Thermal correction to Gibbs Free Energy 0.357772 Eh
Sum of electronic and zero-point Energies -1478.647346 Eh
Sum of electronic and thermal Energies -1478.619254 Eh
Sum of electronic and thermal Enthalpies -1478.618309 Eh
Sum of electronic and thermal Free Energies -1478.707856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 11.9703 -1.4549 12.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0467 -231.9301 -160.6435 -41.5565 9.6798 -6.8442

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